4-methoxy-N-[(Z)-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide

C25H24N2O3S — CID 133162740

IUPAC4-methoxy-N-[(Z)-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESCOc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NC2CCCc3ccccc32)cc1
InChIInChI=1S/C25H24N2O3S/c1-30-19-13-11-18(12-14-19)24(28)27-23(16-20-8-5-15-31-20)25(29)26-22-10-4-7-17-6-2-3-9-21(17)22/h2-3,5-6,8-9,11-16,22H,4,7,10H2,1H3,(H,26,29)(H,27,28)/b23-16-
InChIKeyOJXSCRQNDBDLKP-KQWNVCNZSA-N
MW432.55 g/mol
LogP4.72
Rot. Bonds6

About 4-methoxy-N-[(Z)-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide

4-methoxy-N-[(Z)-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 133162740) has the molecular formula C25H24N2O3S and a molecular weight of 432.55 g/mol. Its IUPAC name is 4-methoxy-N-[(Z)-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[(Z)-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
PubChem CID133162740
Molecular FormulaC25H24N2O3S
Molecular Weight432.55 g/mol
Exact Mass432.15
IUPAC Name4-methoxy-N-[(Z)-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESCOc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NC2CCCc3ccccc32)cc1
InChIInChI=1S/C25H24N2O3S/c1-30-19-13-11-18(12-14-19)24(28)27-23(16-20-8-5-15-31-20)25(29)26-22-10-4-7-17-6-2-3-9-21(17)22/h2-3,5-6,8-9,11-16,22H,4,7,10H2,1H3,(H,26,29)(H,27,28)/b23-16-
InChIKeyOJXSCRQNDBDLKP-KQWNVCNZSA-N
XLogP4.72
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-N-[(Z)-3-oxo-3-[[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]amino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100764500
N-[(Z)-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide
CID 125052901
4-methoxy-N-[(Z)-3-[[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100509771
N-[(Z)-3-(1,2-dihydroacenaphthylen-5-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide
CID 100565807
N-[(Z)-3-(butylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide
CID 100723259
4-methoxy-N-[3-oxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propyl]benzamide
CID 71768306
N-[(Z)-3-(2,5-dimethoxyanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide
CID 100742801
4-methoxy-N-[(Z)-3-oxo-1-thiophen-2-yl-3-(2,4,4-trimethylpentan-2-ylamino)prop-1-en-2-yl]benzamide
CID 100545007
3,5-dimethoxy-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 837268
4-methoxy-N-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 7005428
N-[(Z)-3-[4-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 22783612
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-methoxybenzoate
CID 2510220

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(Z)-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The IUPAC name of 4-methoxy-N-[(Z)-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 133162740) is 4-methoxy-N-[(Z)-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for 4-methoxy-N-[(Z)-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for 4-methoxy-N-[(Z)-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide is COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NC2CCCc3ccccc32)cc1.
What is the InChIKey of 4-methoxy-N-[(Z)-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The InChIKey is OJXSCRQNDBDLKP-KQWNVCNZSA-N. The full InChI is InChI=1S/C25H24N2O3S/c1-30-19-13-11-18(12-14-19)24(28)27-23(16-20-8-5-15-31-20)25(29)26-22-10-4-7-17-6-2-3-9-21(17)22/h2-3,5-6,8-9,11-16,22H,4,7,10H2,1H3,(H,26,29)(H,27,28)/b23-16-.
What are the key properties of 4-methoxy-N-[(Z)-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
4-methoxy-N-[(Z)-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 432.55 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(Z)-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 133162740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).